PC-Compounds ::= { { id { id cid 443654 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 33, 33, 33 }, aid2 { 15, 16, 16, 18, 12, 41, 13, 42, 14, 43, 17, 44, 19, 22, 24, 51, 30, 33, 29, 52, 32, 53, 13, 14, 34, 15, 35, 16, 36, 17, 37, 38, 39, 40, 19, 20, 23, 21, 45, 22, 24, 25, 26, 27, 28, 29, 46, 30, 47, 31, 48, 29, 49, 32, 32, 50, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 38, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 10974, 10, -4 }, { 4453, 10, -4 }, { 44034, 10, -4 }, { 34645, 10, -4 }, { 21379, 10, -4 }, { 2332, 10, -4 }, { -20872, 10, -4 }, { -42023, 10, -4 }, { 30367, 10, -4 }, { -66575, 10, -4 }, { 33929, 10, -4 }, { 30377, 10, -4 }, { 30124, 10, -4 }, { 2336, 10, -3 }, { 15966, 10, -4 }, { 9707, 10, -4 }, { 15664, 10, -4 }, { -7866, 10, -4 }, { -9812, 10, -4 }, { -1847, 10, -3 }, { -31128, 10, -4 }, { -31902, 10, -4 }, { 1725, 10, -4 }, { -42343, 10, -4 }, { -43801, 10, -4 }, { 10721, 10, -4 }, { 3442, 10, -4 }, { -54237, 10, -4 }, { -54963, 10, -4 }, { 2158, 10, -3 }, { 14299, 10, -4 }, { 23369, 10, -4 }, { 41546, 10, -4 }, { 25919, 10, -4 }, { 37062, 10, -4 }, { 29678, 10, -4 }, { 9164, 10, -4 }, { 3065, 10, -4 }, { 21841, 10, -4 }, { 19012, 10, -4 }, { 48221, 10, -4 }, { 36725, 10, -4 }, { 16765, 10, -4 }, { -616, 10, -4 }, { -1766, 10, -3 }, { -44234, 10, -4 }, { 9325, 10, -4 }, { -3577, 10, -4 }, { -62958, 10, -4 }, { 15572, 10, -4 }, { -33013, 10, -4 }, { -65283, 10, -4 }, { 33551, 10, -4 }, { 47689, 10, -4 }, { 38186, 10, -4 }, { 47615, 10, -4 } }, y { { 13473, 10, -4 }, { 4657, 10, -4 }, { 31284, 10, -4 }, { 39813, 10, -4 }, { 23203, 10, -4 }, { 17934, 10, -4 }, { -15913, 10, -4 }, { 25874, 10, -4 }, { -29379, 10, -4 }, { -693, 10, -3 }, { -47515, 10, -4 }, { 30566, 10, -4 }, { 28108, 10, -4 }, { 19285, 10, -4 }, { 24698, 10, -4 }, { 16142, 10, -4 }, { 21059, 10, -4 }, { 1112, 10, -4 }, { -12164, 10, -4 }, { 9287, 10, -4 }, { 5287, 10, -4 }, { -7177, 10, -4 }, { -21461, 10, -4 }, { 13631, 10, -4 }, { -1128, 10, -3 }, { -21058, 10, -4 }, { -30503, 10, -4 }, { 95, 10, -2 }, { -2936, 10, -4 }, { -29811, 10, -4 }, { -39256, 10, -4 }, { -3891, 10, -3 }, { -2062, 10, -3 }, { 40277, 10, -4 }, { 19953, 10, -4 }, { 10315, 10, -4 }, { 33185, 10, -4 }, { 24743, 10, -4 }, { 12261, 10, -4 }, { 29319, 10, -4 }, { 22712, 10, -4 }, { 37343, 10, -4 }, { 15913, 10, -4 }, { 10616, 10, -4 }, { 18893, 10, -4 }, { -21, 10, -1 }, { -14, 10, -1 }, { -30842, 10, -4 }, { 15993, 10, -4 }, { -46295, 10, -4 }, { 29452, 10, -4 }, { -15771, 10, -4 }, { -53046, 10, -4 }, { -23477, 10, -4 }, { -10254, 10, -4 }, { -21418, 10, -4 } }, z { { -4881, 10, -4 }, { 15713, 10, -4 }, { 1175, 10, -3 }, { -14224, 10, -4 }, { 28766, 10, -4 }, { -30591, 10, -4 }, { -1726, 10, -4 }, { 11181, 10, -4 }, { -17281, 10, -4 }, { -1299, 10, -3 }, { 3482, 10, -4 }, { 762, 10, -3 }, { -7466, 10, -4 }, { 15183, 10, -4 }, { -12175, 10, -4 }, { 9067, 10, -4 }, { -26987, 10, -4 }, { 10716, 10, -4 }, { 4071, 10, -4 }, { 10996, 10, -4 }, { 4956, 10, -4 }, { -1343, 10, -4 }, { 3885, 10, -4 }, { 5182, 10, -4 }, { -7368, 10, -4 }, { -6708, 10, -4 }, { 14305, 10, -4 }, { -846, 10, -4 }, { -7117, 10, -4 }, { -6881, 10, -4 }, { 14132, 10, -4 }, { 3539, 10, -4 }, { -15961, 10, -4 }, { 1007, 10, -3 }, { -9894, 10, -4 }, { 1532, 10, -3 }, { -1063, 10, -3 }, { 10681, 10, -4 }, { -29078, 10, -4 }, { -33316, 10, -4 }, { 9868, 10, -4 }, { -2339, 10, -3 }, { 33254, 10, -4 }, { -24903, 10, -4 }, { 15919, 10, -4 }, { -12204, 10, -4 }, { -14858, 10, -4 }, { 22593, 10, -4 }, { -669, 10, -4 }, { 22313, 10, -4 }, { 11107, 10, -4 }, { -16835, 10, -4 }, { 11473, 10, -4 }, { -7364, 10, -4 }, { -14898, 10, -4 }, { -25021, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006C50600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1171228, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91445, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 18271813453348342960", "10721379 63 18342463612377650835", "11045515 52 17830737551862719627", "11578080 2 17756125818383614374", "11582403 64 16269365374882031160", "12160290 23 17334237000262099154", "12788726 201 17107346780180826251", "13004483 165 17615979806912031002", "133893 2 18338809926727725203", "13540713 5 18131065997201316337", "14068700 675 18129389198702825412", "14415361 192 17606389953332820962", "14844126 61 15541580778847626956", "15439362 3 18407762538272672317", "1813 80 18118391844193561099", "20567600 347 18270111465087505451", "20600515 1 17340691799220971649", "20642791 239 18120681070410116698", "23366157 5 18336260163616155491", "23419403 2 17980172228886201064", "23559900 14 18059282155493813179", "23598288 3 17321540931106338386", "25222932 49 17414693661431629911", "27425 322 17341224328401713281", "3298306 158 18199752625315370626", "4017518 198 18270399525256623526", "4409770 3 17472708403905935174", "474 4 18260261988760638459", "5081480 168 18263916636593983317", "5171179 24 18117263762670094637", "5265222 85 18052541268737058488", "6669772 16 17416113104566505984", "9981440 41 18192711365672783035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61456, 10, -2 }, { 966, 10, -2 }, { 589, 10, -2 }, { 213, 10, -2 }, { 156, 10, -1 }, { 267, 10, -2 }, { -59, 10, -2 }, { -161, 10, -2 }, { -256, 10, -2 }, { -995, 10, -2 }, { 35, 10, -2 }, { -162, 10, -2 }, { -135, 10, -2 }, { -17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 134002, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3312, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 72, 94, 132, 202, 201, 175, 22, 138, 146, 187, 141, 188, 119, 95, 81, 78, 135, 64, 143, 28, 117, 103, 56, 70, 60, 130, 128, 30, 61, 8, 4, 200, 185, 97, 14, 93, 79, 20, 198, 73, 133, 65, 96, 114, 192, 57, 193, 46, 209, 15, 165, 180, 123, 23, 48, 181, 195, 204, 214, 69, 189, 92, 3, 76, 168, 105, 90, 207, 196, 159, 10, 172, 41, 40, 36, 6, 162, 83, 18, 89, 199, 77, 27, 74, 35, 29, 85, 152, 158, 12, 148, 68, 164, 140, 136, 178, 106, 115, 113, 134, 75, 156, 98, 112, 161, 62, 50, 5, 177, 25, 82, 110, 34, 182, 47, 144, 203, 32, 42, 80, 184, 2, 166, 170, 104, 109, 190, 142, 101, 186, 102, 145, 71, 7, 84, 26, 127, 37, 137, 151, 87, 194, 173, 53, 154, 163, 45, 122, 212, 149, 107, 33, 197, 169, 121, 124, 191, 171, 139, 51, 126, 9, 63, 118, 88, 55, 183, 108, 125, 153, 31, 52, 155, 54, 49, 21, 208, 59, 19, 213, 44, 99, 24, 16, 210, 58, 43, 179, 38, 67, 111, 131, 150, 167, 211, 120, 66, 129, 116, 174, 13, 39, 100, 147, 176, 86, 205, 157, 17, 206, 160, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.56", "10 -0.53", "11 -0.53", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.56", "17 0.28", "18 0.09", "19 0.85", "2 -0.36", "20 -0.18", "21 0.03", "22 0.92", "23 0.09", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.08", "31 -0.15", "32 0.08", "33 0.28", "4 -0.68", "41 0.4", "42 0.4", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.45", "52 0.45", "53 0.45", "6 -0.68", "7 -0.87", "8 -0.53", "9 -0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 donor", "1 9 acceptor", "6 1 12 13 14 15 16 rings", "6 21 22 24 25 28 29 rings", "6 23 26 27 30 31 32 rings", "6 7 18 19 20 21 22 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 53 } } }